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164265958 molecular structure
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(14S,15S)-15-methyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-1,6,16-trien-14-yl acetate

ChemBase ID: 210048
Molecular Formular: C20H24O3
Molecular Mass: 312.40276
Monoisotopic Mass: 312.17254463
SMILES and InChIs

SMILES:
C12=C3C(=CC(=O)CC3)CCC1C1[C@](C=C2)([C@@H](OC(=O)C)CC1)C
Canonical SMILES:
CC(=O)O[C@H]1CCC2[C@]1(C)C=CC1=C3CCC(=O)C=C3CCC21
InChI:
InChI=1S/C20H24O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h9-11,17-19H,3-8H2,1-2H3/t17?,18?,19-,20-/m0/s1
InChIKey:
CMRJPMODSSEAPL-GUMHCPJTSA-N

Cite this record

CBID:210048 http://www.chembase.cn/molecule-210048.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(14S,15S)-15-methyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-1,6,16-trien-14-yl acetate
IUPAC Traditional name
(14S,15S)-15-methyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-1,6,16-trien-14-yl acetate
PubChem SID
164265958
PubChem CID
16403089

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403089 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.903538  H Acceptors
H Donor LogD (pH = 5.5) 2.6953425 
LogD (pH = 7.4) 2.6953425  Log P 2.6953425 
Molar Refractivity 90.8062 cm3 Polarizability 34.762 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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